(5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C29H35BrN4O5 — CID 23842250

IUPAC(5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCN(CC)c1ccc(NC(=O)C2N(CCCO)C(=O)[C@@H]3[C@H](C(=O)Nc4ccccc4)[C@H]4OC23CC4Br)cc1
InChIInChI=1S/C29H35BrN4O5/c1-3-33(4-2)20-13-11-19(12-14-20)32-27(37)25-29-17-21(30)24(39-29)22(23(29)28(38)34(25)15-8-16-35)26(36)31-18-9-6-5-7-10-18/h5-7,9-14,21-25,35H,3-4,8,15-17H2,1-2H3,(H,31,36)(H,32,37)/t21?,22-,23-,24-,25?,29?/m0/s1
InChIKeyIZFVDXPDVFNGSH-MDLUKOLOSA-N
MW599.53 g/mol
LogP3.24
Rot. Bonds10

About (5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23842250) has the molecular formula C29H35BrN4O5 and a molecular weight of 599.53 g/mol. Its IUPAC name is (5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23842250
Molecular FormulaC29H35BrN4O5
Molecular Weight599.53 g/mol
Exact Mass598.18
IUPAC Name(5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCN(CC)c1ccc(NC(=O)C2N(CCCO)C(=O)[C@@H]3[C@H](C(=O)Nc4ccccc4)[C@H]4OC23CC4Br)cc1
InChIInChI=1S/C29H35BrN4O5/c1-3-33(4-2)20-13-11-19(12-14-20)32-27(37)25-29-17-21(30)24(39-29)22(23(29)28(38)34(25)15-8-16-35)26(36)31-18-9-6-5-7-10-18/h5-7,9-14,21-25,35H,3-4,8,15-17H2,1-2H3,(H,31,36)(H,32,37)/t21?,22-,23-,24-,25?,29?/m0/s1
InChIKeyIZFVDXPDVFNGSH-MDLUKOLOSA-N
XLogP3.24
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.53
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(5R,6S,7R)-6-N-benzyl-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23784490
(5R,6S,7R)-8-bromo-3-(5-hydroxypentyl)-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23898405
(5R,6S,7R)-8-bromo-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23755302
(5R,6S,7R)-8-bromo-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23755291
(5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23898399
(5R,6R,7S)-2-N,6-N-dibenzyl-8-bromo-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23784266
(5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980691
(5R,6S,7R)-8-bromo-2-N-butyl-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23982198
(5R,6S,7S)-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926345
ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23982846
(5S,6S,7R)-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953886
(5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981815

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23842250) is (5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCN(CC)c1ccc(NC(=O)C2N(CCCO)C(=O)[C@@H]3[C@H](C(=O)Nc4ccccc4)[C@H]4OC23CC4Br)cc1.
What is the InChIKey of (5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is IZFVDXPDVFNGSH-MDLUKOLOSA-N. The full InChI is InChI=1S/C29H35BrN4O5/c1-3-33(4-2)20-13-11-19(12-14-20)32-27(37)25-29-17-21(30)24(39-29)22(23(29)28(38)34(25)15-8-16-35)26(36)31-18-9-6-5-7-10-18/h5-7,9-14,21-25,35H,3-4,8,15-17H2,1-2H3,(H,31,36)(H,32,37)/t21?,22-,23-,24-,25?,29?/m0/s1.
What are the key properties of (5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 599.53 g/mol, XLogP of 3.24, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23842250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).